[(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate

C25H34O5Si — CID 102309338

IUPAC[(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate
SMILESCC(=O)OC/C=C/C[C@H](O)[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H34O5Si/c1-20(26)29-18-12-11-17-23(27)24(28)19-30-31(25(2,3)4,21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-16,23-24,27-28H,17-19H2,1-4H3/b12-11+/t23-,24-/m0/s1
InChIKeyOWOSDOUVGKLIAF-CFHGVRTOSA-N
MW442.63 g/mol
LogP2.79
Rot. Bonds10

About [(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate

[(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate (PubChem CID 102309338) has the molecular formula C25H34O5Si and a molecular weight of 442.63 g/mol. Its IUPAC name is [(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate.

Molecular Properties

Compound Name[(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate
PubChem CID102309338
Molecular FormulaC25H34O5Si
Molecular Weight442.63 g/mol
Exact Mass442.22
IUPAC Name[(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate
SMILESCC(=O)OC/C=C/C[C@H](O)[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H34O5Si/c1-20(26)29-18-12-11-17-23(27)24(28)19-30-31(25(2,3)4,21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-16,23-24,27-28H,17-19H2,1-4H3/b12-11+/t23-,24-/m0/s1
InChIKeyOWOSDOUVGKLIAF-CFHGVRTOSA-N
XLogP2.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl 2-methylpropanoate
CID 66656955
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102238795
(E,6R,8R)-9-[tert-butyl(diphenyl)silyl]oxy-6,8-dimethylnon-3-en-2-one
CID 71608924
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
[(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate
CID 11048409
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-methylbutanal
CID 134973268
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-chloropropan-2-ol
CID 124630717
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-sulfanylpropan-2-ol
CID 15451317

Frequently Asked Questions

What is the IUPAC name of [(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate?
The IUPAC name of [(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate (CID 102309338) is [(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate.
What is the SMILES notation for [(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate?
The canonical SMILES for [(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate is CC(=O)OC/C=C/C[C@H](O)[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate?
The InChIKey is OWOSDOUVGKLIAF-CFHGVRTOSA-N. The full InChI is InChI=1S/C25H34O5Si/c1-20(26)29-18-12-11-17-23(27)24(28)19-30-31(25(2,3)4,21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-16,23-24,27-28H,17-19H2,1-4H3/b12-11+/t23-,24-/m0/s1.
What are the key properties of [(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate?
[(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate has a molecular weight of 442.63 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate is sourced from PubChem (CID 102309338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).